4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

C27H34F3N3O — CID 175081953

IUPAC4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCCc1ccc2c(nc(Nc3ccc(OC(F)(F)F)cc3)n2[C@H]2C[C@@H](C)CC(C)(C)C2)c1CC
InChIInChI=1S/C27H34F3N3O/c1-6-18-8-13-23-24(22(18)7-2)32-25(33(23)20-14-17(3)15-26(4,5)16-20)31-19-9-11-21(12-10-19)34-27(28,29)30/h8-13,17,20H,6-7,14-16H2,1-5H3,(H,31,32)/t17-,20+/m1/s1
InChIKeyKRKZYKIGIOBKHC-XLIONFOSSA-N
MW473.58 g/mol
LogP8.19
Rot. Bonds6

About 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine

4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (PubChem CID 175081953) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
PubChem CID175081953
Molecular FormulaC27H34F3N3O
Molecular Weight473.58 g/mol
Exact Mass473.27
IUPAC Name4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
SMILESCCc1ccc2c(nc(Nc3ccc(OC(F)(F)F)cc3)n2[C@H]2C[C@@H](C)CC(C)(C)C2)c1CC
InChIInChI=1S/C27H34F3N3O/c1-6-18-8-13-23-24(22(18)7-2)32-25(33(23)20-14-17(3)15-26(4,5)16-20)31-19-9-11-21(12-10-19)34-27(28,29)30/h8-13,17,20H,6-7,14-16H2,1-5H3,(H,31,32)/t17-,20+/m1/s1
InChIKeyKRKZYKIGIOBKHC-XLIONFOSSA-N
XLogP8.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The IUPAC name of 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine (CID 175081953) is 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine.
What is the SMILES notation for 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The canonical SMILES for 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is CCc1ccc2c(nc(Nc3ccc(OC(F)(F)F)cc3)n2[C@H]2C[C@@H](C)CC(C)(C)C2)c1CC.
What is the InChIKey of 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
The InChIKey is KRKZYKIGIOBKHC-XLIONFOSSA-N. The full InChI is InChI=1S/C27H34F3N3O/c1-6-18-8-13-23-24(22(18)7-2)32-25(33(23)20-14-17(3)15-26(4,5)16-20)31-19-9-11-21(12-10-19)34-27(28,29)30/h8-13,17,20H,6-7,14-16H2,1-5H3,(H,31,32)/t17-,20+/m1/s1.
What are the key properties of 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine?
4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine has a molecular weight of 473.58 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-N-[4-(trifluoromethoxy)phenyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine is sourced from PubChem (CID 175081953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).